[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C20H20N2O5S — CID 7239079

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C20H20N2O5S/c1-12(19(24)21-10-13-3-6-15(26-2)7-4-13)27-20(25)14-5-8-17-16(9-14)22-18(23)11-28-17/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyHVCDKTMAGWTOQQ-LBPRGKRZSA-N
MW400.46 g/mol
LogP2.60
Rot. Bonds6

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7239079) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7239079
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C20H20N2O5S/c1-12(19(24)21-10-13-3-6-15(26-2)7-4-13)27-20(25)14-5-8-17-16(9-14)22-18(23)11-28-17/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyHVCDKTMAGWTOQQ-LBPRGKRZSA-N
XLogP2.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506007
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
2-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848515
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7239079) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is HVCDKTMAGWTOQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(19(24)21-10-13-3-6-15(26-2)7-4-13)27-20(25)14-5-8-17-16(9-14)22-18(23)11-28-17/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7239079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).